ACCESSION: MSBNK-Eawag-EQ366254
RECORD_TITLE: Cefadroxil; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3662
CH$NAME: Cefadroxil
CH$NAME: 7-[[2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H17N3O5S
CH$EXACT_MASS: 363.08889
CH$SMILES: CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O
CH$IUPAC: InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)
CH$LINK: CAS
50370-12-2
CH$LINK: KEGG
C06878
CH$LINK: PUBCHEM
CID:2610
CH$LINK: INCHIKEY
BOEGTKLJZSQCCD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2511
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 362.0818
MS$FOCUSED_ION: PRECURSOR_M/Z 362.0816
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00y3-3900000000-e5951b2e5fd25873e729
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.45
55.019 C3H3O- 1 55.0189 0.39
56.9805 C2HS- 1 56.9804 0.8
57.9758 CNS- 1 57.9757 1.15
58.9962 C2H3S- 1 58.9961 1.11
59.9915 CH2NS- 1 59.9913 1.77
60.9754 CHOS- 1 60.9754 1.32
63.9626 O2S- 1 63.9624 1.89
65.0146 C3HN2- 1 65.0145 0.59
65.9986 C3NO- 1 65.9985 1.1
66.035 C4H4N- 1 66.0349 1.47
67.0303 C3H3N2- 1 67.0302 1.77
70.9837 C2HNS- 1 70.9835 2.98
70.9963 C3H3S- 1 70.9961 3.46
71.0252 C2H3N2O- 1 71.0251 1.74
71.9915 C2H2NS- 1 71.9913 2.31
72.0093 C2H2NO2- 1 72.0091 2.2
72.9754 C2HOS- 1 72.9754 0.97
72.9994 C2H3NS- 1 72.9992 2.76
73.0119 C3H5S- 1 73.0117 2.13
74.0072 C2H4NS- 1 74.007 2.79
74.9912 C2H3OS- 1 74.991 2.41
81.9757 C3NS- 1 81.9757 -0.17
83.0252 C3H3N2O- 1 83.0251 1.49
83.9914 C3H2NS- 1 83.9913 0.91
84.0092 C3H2NO2- 1 84.0091 0.93
85.0294 C4H5O2- 1 85.0295 -0.74
86.0072 C3H4NS- 1 86.007 2.4
87.0023 C2H3N2S- 1 87.0022 1
87.9863 C2H2NOS- 1 87.9863 0.59
90.035 C6H4N- 1 90.0349 0.86
92.0507 C6H6N- 1 92.0506 1.6
93.0347 C6H5O- 1 93.0346 0.99
94.03 C5H4NO- 1 94.0298 1.3
95.0252 C4H3N2O- 1 95.0251 0.78
95.0503 C6H7O- 1 95.0502 0.75
96.0457 C5H6NO- 1 96.0455 1.9
96.9993 C4H3NS- 1 96.9992 1.04
99.9864 C3H2NOS- 1 99.9863 0.92
100.0227 C4H6NS- 1 100.0226 0.36
102.002 C3H4NOS- 1 102.0019 1
102.0384 C4H8NS- 1 102.0383 1.43
105.0347 C7H5O- 1 105.0346 0.87
105.0459 C6H5N2- 1 105.0458 1.13
106.0425 C7H6O- 1 106.0424 0.53
107.0616 C6H7N2- 1 107.0615 1.29
108.0457 C6H6NO- 1 108.0455 1.69
109.0772 C6H9N2- 1 109.0771 0.81
111.0025 C4H3N2S- 1 111.0022 1.96
111.0202 C4H3N2O2- 1 111.02 1.7
111.9865 C4H2NOS- 1 111.9863 1.98
112.0228 C5H6NS- 1 112.0226 1.57
112.0408 C5H6NO2- 1 112.0404 3.91
115.0228 C5H7OS- 1 115.0223 3.92
117.0348 C8H5O- 1 117.0346 1.98
117.046 C7H5N2- 2 117.0458 1.86
118.0301 C7H4NO- 1 118.0298 1.97
119.0504 C8H7O- 1 119.0502 1.53
119.0615 C7H7N2- 1 119.0615 0.66
120.0457 C7H6NO- 1 120.0455 1.44
121.0298 C7H5O2- 1 121.0295 2.7
121.0408 C6H5N2O- 1 121.0407 0.44
121.0772 C7H9N2- 1 121.0771 0.81
122.0489 C6H6N2O- 1 122.0486 2.61
122.0613 C7H8NO- 1 122.0611 1.41
123.0453 C7H7O2- 1 123.0452 1.6
123.0564 C6H7N2O- 1 123.0564 0.35
123.9989 C6H4OS- 1 123.9988 0.29
124.0228 C6H6NS- 1 124.0226 1.18
125.0069 C6H5OS- 1 125.0067 2.09
126.0385 C6H8NS- 1 126.0383 1.48
126.9975 C4H3N2OS- 1 126.9972 2.3
127.9814 C4H2NO2S- 1 127.9812 1.62
129.013 C4H5N2OS- 1 129.0128 1.8
129.0347 C9H5O- 1 129.0346 0.79
131.0378 C8H5NO- 2 131.0377 0.97
132.0219 C8H4O2- 1 132.0217 1.91
132.0456 C8H6NO- 1 132.0455 0.78
132.0569 C7H6N3- 2 132.0567 1.13
133.0297 C8H5O2- 1 133.0295 1.26
133.0407 C7H5N2O- 1 133.0407 -0.2
134.0613 C8H8NO- 1 134.0611 1.44
135.0566 C7H7N2O- 1 135.0564 1.58
137.0068 C7H5OS- 1 137.0067 0.88
138.0309 C5H4N3O2- 1 138.0309 -0.29
142.0335 C6H8NOS- 1 142.0332 2.33
144.0457 C9H6NO- 2 144.0455 1.27
145.0409 C8H5N2O- 2 145.0407 0.99
146.025 C8H4NO2- 2 146.0248 1.9
146.0376 C9H6O2- 1 146.0373 1.66
146.0614 C9H8NO- 1 146.0611 1.52
147.0455 C9H7O2- 1 147.0452 2.5
147.9991 C8H4OS- 1 147.9988 2.07
148.0406 C8H6NO2- 1 148.0404 1.61
149.0072 C8H5OS- 2 149.0067 3.83
150.056 C8H8NO2- 2 150.0561 -0.35
151.0226 C8H7OS- 1 151.0223 1.86
151.0516 C7H7N2O2- 1 151.0513 1.78
152.0178 C7H6NOS- 1 152.0176 1.39
154.0302 C10H4NO- 2 154.0298 2.16
154.9923 C5H3N2O2S- 1 154.9921 1.79
155.038 C4H11O4S- 2 155.0384 -1.96
158.0487 C9H6N2O- 2 158.0486 0.56
158.0612 C10H8NO- 3 158.0611 0.27
159.0564 C9H7N2O- 2 159.0564 0.02
160.0407 C9H6NO2- 2 160.0404 1.61
160.077 C10H10NO- 1 160.0768 1.26
161.0069 C9H5OS- 1 161.0067 1.31
162.0022 C8H4NOS- 1 162.0019 1.74
162.0144 C9H6OS- 1 162.0145 -0.34
162.0438 C2H12NO5S- 2 162.0442 -2.08
162.0563 C9H8NO2- 1 162.0561 1.71
163.0223 C9H7OS- 1 163.0223 -0.12
163.0515 C8H7N2O2- 2 163.0513 1.1
167.0287 C7H7N2OS- 1 167.0285 1.45
168.036 C7H8N2OS- 1 168.0363 -1.8
169.0438 C7H9N2OS- 1 169.0441 -1.76
171.0566 C10H7N2O- 2 171.0564 1.48
172.0406 C10H6NO2- 2 172.0404 1.27
172.0645 C10H8N2O- 2 172.0642 1.68
176.0179 C9H6NOS- 1 176.0176 2.05
181.0533 C12H7NO- 3 181.0533 0.15
184.0518 C10H6N3O- 2 184.0516 0.68
188.0176 C10H6NOS- 1 188.0176 0.06
188.0357 C10H6NO3- 1 188.0353 1.93
189.0434 C10H7NO3- 2 189.0431 1.42
189.0668 C10H9N2O2- 2 189.067 -1.06
194.0851 C13H10N2- 2 194.0849 0.74
197.0594 C11H7N3O- 2 197.0595 -0.36
197.0723 C12H9N2O- 2 197.072 1.44
198.0804 C6H16NO4S- 2 198.0806 -0.77
204.0128 C10H6NO2S- 1 204.0125 1.36
205.0619 C10H9N2O3- 1 205.0619 0.22
206.0283 C10H8NO2S- 1 206.0281 0.86
209.0724 C7H15NO4S- 2 209.0727 -1.52
211.0881 C13H11N2O- 1 211.0877 1.77
213.1039 C13H13N2O- 1 213.1033 2.64
215.0467 C11H7N2O3- 1 215.0462 2.3
216.0541 C11H8N2O3- 1 216.054 0.27
223.0881 C14H11N2O- 1 223.0877 1.76
253.0618 C14H9N2O3- 1 253.0619 -0.18
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
50.0036 6469 12
55.019 2855.7 5
56.9805 27401.1 51
57.9758 48326.9 90
58.9962 1674 3
59.9915 5532.1 10
60.9754 67755.8 127
63.9626 1939.2 3
65.0146 2792 5
65.9986 11610.8 21
66.035 2125.2 3
67.0303 21083.1 39
70.9837 14424.9 27
70.9963 1283.7 2
71.0252 6867 12
71.9915 12342.4 23
72.0093 29518.2 55
72.9754 2263.2 4
72.9994 23009.3 43
73.0119 5919 11
74.0072 26361.5 49
74.9912 1283.8 2
81.9757 2379.4 4
83.0252 61875.3 116
83.9914 19201 36
84.0092 70765.7 132
85.0294 1928.4 3
86.0072 10784.3 20
87.0023 2010 3
87.9863 5568.7 10
90.035 1632.7 3
92.0507 14461.2 27
93.0347 275878.2 518
94.03 1948.3 3
95.0252 30743.1 57
95.0503 8623.6 16
96.0457 1563.5 2
96.9993 45095.7 84
99.9864 49655.9 93
100.0227 2909.8 5
102.002 8017.2 15
102.0384 1685.4 3
105.0347 1479.7 2
105.0459 8774.7 16
106.0425 2752.6 5
107.0616 151005.6 283
108.0457 15211.1 28
109.0772 21096.7 39
111.0025 22178.8 41
111.0202 47889.1 89
111.9865 1569.7 2
112.0228 9682.4 18
112.0408 2075.6 3
115.0228 1625.9 3
117.0348 138304.8 259
117.046 55763.8 104
118.0301 117819.8 221
119.0504 180163.6 338
119.0615 12047 22
120.0457 531716.5 999
121.0298 5603 10
121.0408 1714.4 3
121.0772 2835.5 5
122.0489 5986.6 11
122.0613 1914.1 3
123.0453 87734.5 164
123.0564 10085.2 18
123.9989 2706.6 5
124.0228 15398.4 28
125.0069 1991.6 3
126.0385 10351.6 19
126.9975 7457.6 14
127.9814 7069.4 13
129.013 32332.8 60
129.0347 5253.7 9
131.0378 82211.1 154
132.0219 16686.3 31
132.0456 24706.7 46
132.0569 11082.2 20
133.0297 64433.5 121
133.0407 4796.9 9
134.0613 46152.4 86
135.0566 231286.2 434
137.0068 25056.2 47
138.0309 7058.1 13
142.0335 22791.2 42
144.0457 113407.7 213
145.0409 2312.8 4
146.025 3001.5 5
146.0376 2297.3 4
146.0614 13808.4 25
147.0455 16210.8 30
147.9991 5542.7 10
148.0406 17463.9 32
149.0072 1587.3 2
150.056 2804.5 5
151.0226 9357.5 17
151.0516 2341.6 4
152.0178 6678.2 12
154.0302 8532.7 16
154.9923 15838.6 29
155.038 7876.8 14
158.0487 9902.8 18
158.0612 1851.3 3
159.0564 2559.8 4
160.0407 5570.4 10
160.077 1970.5 3
161.0069 25211.5 47
162.0022 1275.3 2
162.0144 11886.5 22
162.0438 5016.3 9
162.0563 1241.4 2
163.0223 2228.5 4
163.0515 5318.4 9
167.0287 2567.5 4
168.036 1284.4 2
169.0438 6989.6 13
171.0566 22196.8 41
172.0406 22473.2 42
172.0645 3021.5 5
176.0179 1377.9 2
181.0533 1540.4 2
184.0518 8898.5 16
188.0176 9346.8 17
188.0357 40954.3 76
189.0434 83054.8 156
189.0668 9540.1 17
194.0851 1192.2 2
197.0594 2346.8 4
197.0723 4809.5 9
198.0804 2673 5
204.0128 1776.5 3
205.0619 9625.6 18
206.0283 1789.6 3
209.0724 2109.5 3
211.0881 35828.6 67
213.1039 2959 5
215.0467 3058.2 5
216.0541 3155.4 5
223.0881 40638.7 76
253.0618 2101.3 3
//